Related papers: Incorporating Gibbs free energy into interatomic p…
We develop a comprehensive Hamiltonian formulation for plasma dynamics that unifies collisionless gyrokinetic and collisional processes. Our framework rigorously describes the evolution of free energy and entropy during the transition from…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
We provide an extension of a recent approach to study non-equilibrium thermodynamics [Phys. Rev. E 81, 051130 (2010), to be denoted by I in this work] to inhomogeneous systems by considering the latter to be composed of quasi-independent…
In this paper we develop a generalized formalism for equilibrium thermodynamic systems when an information is shared between the system and the reservoir. The information results in a correction to the entropy of the system. This extension…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Preparing thermal (Gibbs) states is a common task in physics and computer science. Recent algorithms mimic cooling via system-bath coupling, where the cost is determined by mixing time, akin to classical Metropolis-like algorithms. However,…
Given the full shift over a countable state space on a countable amenable group, we develop its thermodynamic formalism. First, we introduce the concept of pressure and, using tiling techniques, prove its existence and further properties…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
An analytic method for deriving the free energy of a three-dimensional Ising-like system near the critical point in a homogeneous external field is developed in the $\rho^6$ model approximation. The mathematical description proposed for…
Accounting for viscous damping within Fokker-Planck equations led to various improvements in the understanding and analysis of nuclear fission of heavy nuclei. Analytical expressions for the fission time are typically provided by Kramers'…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
Quantum thermodynamics can be cast as a resource theory by considering free access to a heat bath, thereby viewing the Gibbs state at a fixed temperature as a free state and hence any other state as a resource. Here, we consider a…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Motivated by the recent experimental observation of negative absolute temperature states in systems of ultracold atomic gases in optical lattices [Braun et al., Science 339, 52 (2013)], we investigate theoretically the formation of these…
This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…
Couplings of a system to other degrees of freedom (that is, environmental degrees of freedom) lead to energy dissipation when the number of environmental degrees of freedom is large enough. Here we discuss quantal treatments for such energy…
We apply advanced methods of control theory to open quantum systems and we determine finite-time processes which are optimal with respect to thermodynamic performances. General properties and necessary conditions characterizing optimal…
We formulate a thermodynamic theory applicable to both classical and quantum systems. These systems are depicted as thermodynamic system-bath models capable of handling isothermal, isentropic, thermostatic, and entropic processes. Our…
We consider a Landau-de Gennes model for a connected cubic lattice scaffold in a nematic host, in a dilute regime. We analyse the homogenised limit for both cases in which the lattice of embedded particles presents or not cubic symmetry and…